Name: Satoreotide trizoxetan
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT219158504
Cas No:1638746-88-9
常用名:Satoreotide trizoxetan
别名:Ops202, NODAGA-JR11, JR-11-NODAGA
IUPAC:4-{[(1S)-1-{[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-{[(1R)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}-13-{[4-(carbamoylamino)phenyl]methyl}-16-({4-[(4S)-2,6-dioxo-1,3-diazinane-4-amido]phenyl}methyl)-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-(4-chlorophenyl)ethyl]carbamoyl}-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]butanoic acid
IUPAC:4-{[(1S)-1-{[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-{[(1R)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}-13-{[4-(carbamoylamino)phenyl]methyl}-16-({4-[(4S)-2,6-dioxo-1,3-diazinane-4-amido]phenyl}methyl)-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-(4-chlorophenyl)ethyl]carbamoyl}-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]butanoic acid
InChI key:MDDXVKPIPNUPBG-FDKGEFSASA-N

分子式:C73H95ClN18O21S2
分子量:1660.24
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCC(N1CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(O)=O)[C@@H](C)O
SMILES:[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCC(N1CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(O)=O)[C@@H](C)O

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